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Title: Materials Data on Na3NpO6 by Materials Project

Abstract

Na3NpO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with eight NaO4 tetrahedra and edges with three equivalent NpO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.53 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with eight NaO4 tetrahedra and edges with three equivalent NpO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.53 Å. In the third Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share corners with four NaO6 octahedra, corners with four NpO6 octahedra, and corners with two equivalent NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–74°. There are a spread of Na–O bond distances ranging from 2.30–2.41 Å. In the fourth Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share corners with four NaO6 octahedra, corners with four NpO6 octahedra, and corners with two equivalent NaO4 tetrahedra. The corner-sharing octahedra tiltmore » angles range from 41–74°. There are a spread of Na–O bond distances ranging from 2.30–2.41 Å. In the fifth Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share corners with four NaO6 octahedra, corners with four NpO6 octahedra, and corners with two equivalent NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–74°. There are a spread of Na–O bond distances ranging from 2.30–2.41 Å. In the sixth Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share corners with four NaO6 octahedra, corners with four NpO6 octahedra, and corners with two equivalent NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–74°. There are a spread of Na–O bond distances ranging from 2.30–2.41 Å. There are two inequivalent Np sites. In the first Np site, Np is bonded to six O atoms to form NpO6 octahedra that share corners with eight NaO4 tetrahedra and edges with three equivalent NaO6 octahedra. There are a spread of Np–O bond distances ranging from 1.94–1.99 Å. In the second Np site, Np is bonded to six O atoms to form NpO6 octahedra that share corners with eight NaO4 tetrahedra and edges with three equivalent NaO6 octahedra. There are a spread of Np–O bond distances ranging from 1.94–1.99 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one Np atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Na and one Np atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Na and one Np atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Np atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one Np atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Na and one Np atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one Np atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one Np atom. In the ninth O site, O is bonded to three Na and one Np atom to form corner-sharing ONa3Np tetrahedra. In the tenth O site, O is bonded to three Na and one Np atom to form corner-sharing ONa3Np tetrahedra. In the eleventh O site, O is bonded to three Na and one Np atom to form corner-sharing ONa3Np tetrahedra. In the twelfth O site, O is bonded to three Na and one Np atom to form corner-sharing ONa3Np tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1180326
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na3NpO6; Na-Np-O
OSTI Identifier:
1696111
DOI:
https://doi.org/10.17188/1696111

Citation Formats

The Materials Project. Materials Data on Na3NpO6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1696111.
The Materials Project. Materials Data on Na3NpO6 by Materials Project. United States. doi:https://doi.org/10.17188/1696111
The Materials Project. 2019. "Materials Data on Na3NpO6 by Materials Project". United States. doi:https://doi.org/10.17188/1696111. https://www.osti.gov/servlets/purl/1696111. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1696111,
title = {Materials Data on Na3NpO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3NpO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with eight NaO4 tetrahedra and edges with three equivalent NpO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.53 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with eight NaO4 tetrahedra and edges with three equivalent NpO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.53 Å. In the third Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share corners with four NaO6 octahedra, corners with four NpO6 octahedra, and corners with two equivalent NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–74°. There are a spread of Na–O bond distances ranging from 2.30–2.41 Å. In the fourth Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share corners with four NaO6 octahedra, corners with four NpO6 octahedra, and corners with two equivalent NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–74°. There are a spread of Na–O bond distances ranging from 2.30–2.41 Å. In the fifth Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share corners with four NaO6 octahedra, corners with four NpO6 octahedra, and corners with two equivalent NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–74°. There are a spread of Na–O bond distances ranging from 2.30–2.41 Å. In the sixth Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share corners with four NaO6 octahedra, corners with four NpO6 octahedra, and corners with two equivalent NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–74°. There are a spread of Na–O bond distances ranging from 2.30–2.41 Å. There are two inequivalent Np sites. In the first Np site, Np is bonded to six O atoms to form NpO6 octahedra that share corners with eight NaO4 tetrahedra and edges with three equivalent NaO6 octahedra. There are a spread of Np–O bond distances ranging from 1.94–1.99 Å. In the second Np site, Np is bonded to six O atoms to form NpO6 octahedra that share corners with eight NaO4 tetrahedra and edges with three equivalent NaO6 octahedra. There are a spread of Np–O bond distances ranging from 1.94–1.99 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one Np atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Na and one Np atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Na and one Np atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Np atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one Np atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Na and one Np atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one Np atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one Np atom. In the ninth O site, O is bonded to three Na and one Np atom to form corner-sharing ONa3Np tetrahedra. In the tenth O site, O is bonded to three Na and one Np atom to form corner-sharing ONa3Np tetrahedra. In the eleventh O site, O is bonded to three Na and one Np atom to form corner-sharing ONa3Np tetrahedra. In the twelfth O site, O is bonded to three Na and one Np atom to form corner-sharing ONa3Np tetrahedra.},
doi = {10.17188/1696111},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}